Past Events

MDAnalysis Workshop
Friday 10 May 2024, 09:00 - 17:00

Introduction to Molecular Dynamics Trajectory Analysis using MDAnalysis


Description: MDAnalysis, in collaboration with the Thomas Young Centre and CCPBioSim, will deliver a hybrid workshop to introduce the MDAnalysis Python library through hands-on tutorials. In this workshop, you will learn the basics of MDAnalysis, including system manipulation and atom selection, as well as how to perform distance calculations and analyse positions and trajectories. Examples will progress from a beginner to intermediate level. We will showcase built-in analysis functions and walk you through building custom analysis scripts.

MDAnalysis is a free, open source Python library for manipulating and analysing data from molecular simulations, with a focus on molecular dynamics. Written by scientists for scientists, it is used for cutting edge research around the world and supports file formats from most programs (GROMACS, Amber, LAMMPS, etc.). MDAnalysis allows you to write powerful and transferable analysis scripts.

This workshop is suitable for researchers in the broad area of computational (bio)chemistry, materials science and chemical engineering. It is designed for those who are beginners to MDAnalysis, but already have previous knowledge of Python and working with shell and notebook environments. While we will not be demonstrating how to install MDAnalysis during the workshop, we will provide instructions/resources and are able to assist beforehand to help you set up an environment on your local machine.

Prerequisites: understanding and running molecular dynamics simulations; previous knowledge of Python and
working with shell and notebook environments

The workshop will be held in a hybrid format. The in-person portion of the workshop will be hosted in the Foster Court building in Public Cluster B29 at University College London.

Registration: Registration deadline 9 April 2024. £10 for in person participants (includes lunch and refreshments). Click Here to Register

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